4-[(4E,5E)-4-(aminomethylidene)-5-[3-[(4-fluorophenyl)methoxy]-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile

C27H21F3N4O3 — CID 87085363

IUPAC4-[(4E,5E)-4-(aminomethylidene)-5-[3-[(4-fluorophenyl)methoxy]-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile
SMILESC=c1cc(OC)c(OCc2ccc(F)cc2)c/c1=c1/c(=C\N)n(C)c(=O)n1-c1c(F)cc(C#N)cc1F
InChIInChI=1S/C27H21F3N4O3/c1-15-8-23(36-3)24(37-14-16-4-6-18(28)7-5-16)11-19(15)25-22(13-32)33(2)27(35)34(25)26-20(29)9-17(12-31)10-21(26)30/h4-11,13H,1,14,32H2,2-3H3/b22-13+,25-19+
InChIKeyJBFQKPCMXAQVQM-XNXCQSTQSA-N
MW506.48 g/mol
LogP2.45
Rot. Bonds5

About 4-[(4E,5E)-4-(aminomethylidene)-5-[3-[(4-fluorophenyl)methoxy]-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile

4-[(4E,5E)-4-(aminomethylidene)-5-[3-[(4-fluorophenyl)methoxy]-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile (PubChem CID 87085363) has the molecular formula C27H21F3N4O3 and a molecular weight of 506.48 g/mol. Its IUPAC name is 4-[(4E,5E)-4-(aminomethylidene)-5-[3-[(4-fluorophenyl)methoxy]-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(4E,5E)-4-(aminomethylidene)-5-[3-[(4-fluorophenyl)methoxy]-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile
PubChem CID87085363
Molecular FormulaC27H21F3N4O3
Molecular Weight506.48 g/mol
Exact Mass506.16
IUPAC Name4-[(4E,5E)-4-(aminomethylidene)-5-[3-[(4-fluorophenyl)methoxy]-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile
SMILESC=c1cc(OC)c(OCc2ccc(F)cc2)c/c1=c1/c(=C\N)n(C)c(=O)n1-c1c(F)cc(C#N)cc1F
InChIInChI=1S/C27H21F3N4O3/c1-15-8-23(36-3)24(37-14-16-4-6-18(28)7-5-16)11-19(15)25-22(13-32)33(2)27(35)34(25)26-20(29)9-17(12-31)10-21(26)30/h4-11,13H,1,14,32H2,2-3H3/b22-13+,25-19+
InChIKeyJBFQKPCMXAQVQM-XNXCQSTQSA-N
XLogP2.45
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4E,5E)-4-(aminomethylidene)-5-[3-[(4-fluorophenyl)methoxy]-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4E,5E)-4-(aminomethylidene)-5-[3-[(4-fluorophenyl)methoxy]-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(4E,5E)-4-(aminomethylidene)-5-[3-[(4-fluorophenyl)methoxy]-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile (CID 87085363) is 4-[(4E,5E)-4-(aminomethylidene)-5-[3-[(4-fluorophenyl)methoxy]-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(4E,5E)-4-(aminomethylidene)-5-[3-[(4-fluorophenyl)methoxy]-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(4E,5E)-4-(aminomethylidene)-5-[3-[(4-fluorophenyl)methoxy]-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile is C=c1cc(OC)c(OCc2ccc(F)cc2)c/c1=c1/c(=C\N)n(C)c(=O)n1-c1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-[(4E,5E)-4-(aminomethylidene)-5-[3-[(4-fluorophenyl)methoxy]-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile?
The InChIKey is JBFQKPCMXAQVQM-XNXCQSTQSA-N. The full InChI is InChI=1S/C27H21F3N4O3/c1-15-8-23(36-3)24(37-14-16-4-6-18(28)7-5-16)11-19(15)25-22(13-32)33(2)27(35)34(25)26-20(29)9-17(12-31)10-21(26)30/h4-11,13H,1,14,32H2,2-3H3/b22-13+,25-19+.
What are the key properties of 4-[(4E,5E)-4-(aminomethylidene)-5-[3-[(4-fluorophenyl)methoxy]-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile?
4-[(4E,5E)-4-(aminomethylidene)-5-[3-[(4-fluorophenyl)methoxy]-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile has a molecular weight of 506.48 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E,5E)-4-(aminomethylidene)-5-[3-[(4-fluorophenyl)methoxy]-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 87085363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).